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ENAMINE-ZINC02624201

 MMsINC code: MMs01257464
Type: Neutral
Formula: C16H12F3N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccc(F)c(F)c3F)c2c(C)c1C
InChI:   InChI=1/C16H12F3N3OS2/c1-7-8(2)25-16-12(7)15(20-6-21-16)24-5-11(23)22-10-4-3-9(17)13(18)14(10)19/h3-4,6H,5H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=89.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.418 g/mol  logS: -7.24056  SlogP: 4.45624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154242  Sterimol/B1: 2.46339  Sterimol/B2: 2.63702  Sterimol/B3: 2.86002
  Sterimol/B4: 7.72026  Sterimol/L: 17.8465 
 
 Surface and Volume Properties
  Accessible surface: 583.147  Positive charged surface: 300.75  Negative charged surface: 277.659  Volume: 307.125
  Hydrophobic surface: 453.186  Hydrophilic surface: 129.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.